cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone

C21H33N3O2 — CID 135120176

IUPACcyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCN(C)CCOc1ccccc1CN1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C21H33N3O2/c1-22(2)15-16-26-20-10-4-3-7-19(20)17-23-11-6-12-24(14-13-23)21(25)18-8-5-9-18/h3-4,7,10,18H,5-6,8-9,11-17H2,1-2H3
InChIKeyOYSDPSWERSNGIH-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.46
Rot. Bonds7

About cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 135120176) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID135120176
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Namecyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCN(C)CCOc1ccccc1CN1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C21H33N3O2/c1-22(2)15-16-26-20-10-4-3-7-19(20)17-23-11-6-12-24(14-13-23)21(25)18-8-5-9-18/h3-4,7,10,18H,5-6,8-9,11-17H2,1-2H3
InChIKeyOYSDPSWERSNGIH-UHFFFAOYSA-N
XLogP2.46
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 171329068
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
cyclobutyl-[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110410080
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 77094318
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
8-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72932474
(2-hydroxycyclopentyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110014493
1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 97285514
(4-ethylpiperazin-1-yl)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 163328426
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone (CID 135120176) is cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone is CN(C)CCOc1ccccc1CN1CCCN(C(=O)C2CCC2)CC1.
What is the InChIKey of cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OYSDPSWERSNGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-22(2)15-16-26-20-10-4-3-7-19(20)17-23-11-6-12-24(14-13-23)21(25)18-8-5-9-18/h3-4,7,10,18H,5-6,8-9,11-17H2,1-2H3.
What are the key properties of cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 359.51 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 135120176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).